LAMMPS (19 Nov 2024 - Development - patch_19Nov2024-1172-g920337963b-modified)
  using 1 OpenMP thread(s) per MPI task
# ReaxFF potential for RDX system

units           real

atom_style      charge
read_data       data.rdx
Reading data file ...
  orthogonal box = (35 35 35) to (48 48 48)
  1 by 2 by 2 MPI processor grid
  reading atoms ...
  21 atoms
  read_data CPU = 0.001 seconds

pair_style      reaxff control.reax_c.rdx
WARNING: Ignoring inactive control parameter: simulation_name (src/REAXFF/reaxff_control.cpp:99)
WARNING: Ignoring inactive control parameter: energy_update_freq (src/REAXFF/reaxff_control.cpp:99)
WARNING: Support for writing native trajectories has been removed after LAMMPS version 8 April 2021 (src/REAXFF/reaxff_control.cpp:114)
WARNING: Ignoring inactive control parameter: traj_title (src/REAXFF/reaxff_control.cpp:99)
WARNING: Ignoring inactive control parameter: atom_info (src/REAXFF/reaxff_control.cpp:99)
WARNING: Ignoring inactive control parameter: atom_forces (src/REAXFF/reaxff_control.cpp:99)
WARNING: Ignoring inactive control parameter: atom_velocities (src/REAXFF/reaxff_control.cpp:99)
WARNING: Ignoring inactive control parameter: bond_info (src/REAXFF/reaxff_control.cpp:99)
WARNING: Ignoring inactive control parameter: angle_info (src/REAXFF/reaxff_control.cpp:99)
pair_coeff      * * ffield.reax C H O N
Reading potential file ffield.reax with DATE: 2010-02-19

compute reax all pair reaxff

variable eb      equal c_reax[1]
variable ea      equal c_reax[2]
variable elp     equal c_reax[3]
variable emol    equal c_reax[4]
variable ev      equal c_reax[5]
variable epen    equal c_reax[6]
variable ecoa    equal c_reax[7]
variable ehb     equal c_reax[8]
variable et      equal c_reax[9]
variable eco     equal c_reax[10]
variable ew      equal c_reax[11]
variable ep      equal c_reax[12]
variable efi     equal c_reax[13]
variable eqeq    equal c_reax[14]

neighbor        2.5 bin
neigh_modify    every 10 delay 0 check no

fix             1 all nve
fix             2 all qeq/shielded 1 10.0 1.0e-6 100 reaxff
variable nqeq   equal f_2

thermo          10
thermo_style    custom step temp epair etotal press                 v_eb v_ea v_elp v_emol v_ev v_epen v_ecoa                 v_ehb v_et v_eco v_ew v_ep v_efi v_eqeq v_nqeq

timestep        1.0

#dump           1 all atom 10 dump.reaxff.rdx

#dump           2 all image 25 image.*.jpg type type #               axes yes 0.8 0.02 view 60 -30
#dump_modify    2 pad 3

#dump           3 all movie 25 movie.mpg type type #               axes yes 0.8 0.02 view 60 -30
#dump_modify    3 pad 3

run             100

CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE

Your simulation uses code contributions which should be cited:

- pair reaxff command: doi:10.1016/j.parco.2011.08.005

@Article{Aktulga12,
 author = {H. M. Aktulga and J. C. Fogarty and S. A. Pandit and A. Y. Grama},
 title = {Parallel Reactive Molecular Dynamics: {N}umerical Methods and Algorithmic Techniques},
 journal = {Parallel Computing},
 year =    2012,
 volume =  38,
 number =  {4--5},
 pages =   {245--259}
}

CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE

Neighbor list info ...
  update: every = 10 steps, delay = 0 steps, check = no
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 12.5
  ghost atom cutoff = 12.5
  binsize = 6.25, bins = 3 3 3
  2 neighbor lists, perpetual/occasional/extra = 2 0 0
  (1) pair reaxff, perpetual
      attributes: half, newton off, ghost
      pair build: half/bin/ghost/newtoff
      stencil: full/ghost/bin/3d
      bin: standard
  (2) fix qeq/shielded, perpetual
      attributes: full, newton on
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 9.856 | 11.02 | 12.23 Mbytes
   Step          Temp          E_pair         TotEng         Press           v_eb           v_ea          v_elp          v_emol          v_ev          v_epen         v_ecoa         v_ehb           v_et          v_eco           v_ew           v_ep          v_efi          v_eqeq         v_nqeq    
         0   0             -1884.3081     -1884.3081      27186.179     -2958.4712      79.527715      0.31082031     0              98.589783      25.846176     -0.18034154     0              16.709078     -9.1620736      938.43732     -244.79963      0              168.88428      12           
        10   1288.6115     -1989.6644     -1912.8422     -19456.352     -2734.6769     -15.607219      0.20177961     0              54.629556      3.1252291     -77.7067        0              14.933901     -5.8108542      843.92074     -180.43321      0              107.75934      8            
        20   538.95831     -1942.7037     -1910.5731     -10725.628     -2803.7395      7.9078316      0.077926725    0              81.610046      0.22951948    -57.55711       0              30.331206     -10.178049      878.99011     -159.68964      0              89.313879      6            
        30   463.09528     -1933.5765     -1905.9685     -33255.523     -2749.859      -8.015479       0.027628772    0              81.627413      0.11972402    -50.262283      0              20.82031      -9.6327014      851.88714     -149.49498      0              79.205717      8            
        40   885.49492     -1958.9125     -1906.1227     -4814.6646     -2795.6439      9.1506063      0.13747482     0              70.948055      0.2436053     -57.862686      0              19.076515     -11.141211      873.73888     -159.99391      0              92.434067      11           
        50   861.15982     -1954.4602     -1903.1212     -1896.7209     -2784.845       3.8269674      0.15793308     0              79.851587      3.3492059     -78.06613       0              32.628933     -7.9565341      872.81849     -190.9857       0              114.75999      10           
        60   1167.7827     -1971.8436     -1902.2248     -3482.8501     -2705.8641     -17.121497      0.22749093     0              44.507698      7.8559911     -74.78902       0              16.256511     -4.6046743      835.83081     -188.33692      0              114.19416      10           
        70   1439.9904     -1989.3026     -1903.4558      23846.02      -2890.7894      31.95863       0.26671716     0              85.758232      3.1804311     -71.002978      0              24.357223     -10.311272      905.86809     -175.38506      0              106.79678      10           
        80   502.39774     -1930.7552     -1900.8041     -20356.27      -2703.8119     -18.66246       0.11286127     0              99.803504      2.0329528     -76.171312      0              19.236983     -6.278675       826.47474     -166.03143      0              92.539573      9            
        90   749.07673     -1946.984      -1902.3269      17798.497     -2863.7581      42.06868       0.24338043     0              96.181508      0.9618341     -69.955454      0              24.615416     -11.582759      903.68853     -190.13817      0              120.69116      11           
       100   1109.6909     -1968.5881     -1902.4325     -4490.3603     -2755.8994     -7.1223998      0.21757662     0              61.805909      7.0826145     -75.645472      0              20.115466     -6.2372802      863.565       -198.56948      0              122.09938      10           
Loop time of 0.0643048 on 4 procs for 100 steps with 21 atoms

Performance: 134.360 ns/day, 0.179 hours/ns, 1555.095 timesteps/s, 32.657 katom-step/s
96.7% CPU use with 4 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.023311   | 0.03235    | 0.044316   |   4.2 | 50.31
Neigh   | 0.0013612  | 0.0019412  | 0.002633   |   1.0 |  3.02
Comm    | 0.0010934  | 0.013057   | 0.022095   |   6.7 | 20.31
Output  | 0.00014529 | 0.00015387 | 0.00016787 |   0.0 |  0.24
Modify  | 0.016042   | 0.016754   | 0.017353   |   0.4 | 26.05
Other   |            | 4.816e-05  |            |       |  0.07

Nlocal:           5.25 ave          15 max           0 min
Histogram: 1 0 2 0 0 0 0 0 0 1
Nghost:          355.5 ave         432 max         282 min
Histogram: 1 0 0 0 1 1 0 0 0 1
Neighs:         298.75 ave         822 max           0 min
Histogram: 1 0 2 0 0 0 0 0 0 1
FullNghs:        326.5 ave         927 max           0 min
Histogram: 1 0 2 0 0 0 0 0 0 1

Total # of neighbors = 1306
Ave neighs/atom = 62.190476
Neighbor list builds = 10
Dangerous builds not checked
Total wall time: 0:00:00
